Molecular Modelling and Visualisation - Computational Chemistry

Spartan combines a powerful set of molecular modelling and calculation tools within one graphical user interface. With this single, integrated, easy-to-use GUI one can easily build/import and augment molecules and systems, run molecular mechanics and quantum chemical calculations, and analyse results with Spartan graphics, property dialogues, integrated spreadsheets, data and spectra plots, and text output.

Surface Visualisation

Molecular surfaces can be calculated from a wide range of inbuilt quantum chemistry methods. This provides essential connections between important chemical observables – structure, stability, reactivity and selectivity – and energy. Spartan’s surface visualisation features.

ChemDraw Integration

Spartan can use ChemDraw as a 2D Molecular model builder for generating initial models within Spartan. Spartan’s advanced visualisation and calculation feature set can further develop these models using cutting edge Quantum Chemistry techniques. Spartan integration with CambridgeSoft Chemdraw. Note that Chemdraw must be licenced separately.

Database Access

Spartan includes access to a number of highly useful molecular modelling and structure databases, including: The Spartan Molecular Database, Spartan Reaction Database, Cambridge Structural Database (Licence Separately), NIST IR and NMR experimental database, University of Cologne NMR database and Protein Data Bank (via the internet).

Intuitive Controls for Rapid Molecular Modelling:

	Organic	Accesses a builder for common organic fragments (e.g., “sp³ carbon”), functional groups and rings for easy construction of organic molecules.
	Inorganic	Extends building throughout the entire Periodic Table. Includes groups, rings and a library of common ligands.
	Peptide	Accesses a builder with amino acids for construction of polypeptides as helices, sheets or in user-defined conformations.
	Nucleotide	Accesses a builder of nucleotide bases for construction of single or double stranded DNA or RNA as A or B helices or in user-defined conformations.
	Substituent	A new builder for generating groups of substituted molecules.
	2D Building	New seamless access to 2-D building via ChemDraw (must licensed separately from CambridgeSoft).
	Custom	Access an included (and customizable) library of additional functional groups, rings and ligands.
	Clipboard	Access to any molecule or molecular fragment which has previously been constructed.
	Import	Spartan, SYBYL MOL and MOL2, PDB, MacroModel, smiles, XYZ, SDF, TGF, SKC, CIF, and CDX files.
	Export	Spartan, SYBYL MOL and MOL2, PDB, MacroModel, smiles, and XYZ molecule files, graphics as JPG, PNG, and BMP files, animations as AVI files.